N-(1,3-dioxoisoindol-2-yl)-1-phenyltriazole-4-carboxamide

C17H11N5O3 — CID 146169811

IUPACN-(1,3-dioxoisoindol-2-yl)-1-phenyltriazole-4-carboxamide
SMILESO=C(NN1C(=O)c2ccccc2C1=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C17H11N5O3/c23-15(14-10-21(20-18-14)11-6-2-1-3-7-11)19-22-16(24)12-8-4-5-9-13(12)17(22)25/h1-10H,(H,19,23)
InChIKeyIJBWFVXUZHTKRC-UHFFFAOYSA-N
MW333.31 g/mol
LogP1.21
Rot. Bonds3

About N-(1,3-dioxoisoindol-2-yl)-1-phenyltriazole-4-carboxamide

N-(1,3-dioxoisoindol-2-yl)-1-phenyltriazole-4-carboxamide (PubChem CID 146169811) has the molecular formula C17H11N5O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is N-(1,3-dioxoisoindol-2-yl)-1-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-dioxoisoindol-2-yl)-1-phenyltriazole-4-carboxamide
PubChem CID146169811
Molecular FormulaC17H11N5O3
Molecular Weight333.31 g/mol
Exact Mass333.09
IUPAC NameN-(1,3-dioxoisoindol-2-yl)-1-phenyltriazole-4-carboxamide
SMILESO=C(NN1C(=O)c2ccccc2C1=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C17H11N5O3/c23-15(14-10-21(20-18-14)11-6-2-1-3-7-11)19-22-16(24)12-8-4-5-9-13(12)17(22)25/h1-10H,(H,19,23)
InChIKeyIJBWFVXUZHTKRC-UHFFFAOYSA-N
XLogP1.21
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxoisoindol-2-yl)-1-phenyltriazole-4-carboxamide?
The IUPAC name of N-(1,3-dioxoisoindol-2-yl)-1-phenyltriazole-4-carboxamide (CID 146169811) is N-(1,3-dioxoisoindol-2-yl)-1-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-(1,3-dioxoisoindol-2-yl)-1-phenyltriazole-4-carboxamide?
The canonical SMILES for N-(1,3-dioxoisoindol-2-yl)-1-phenyltriazole-4-carboxamide is O=C(NN1C(=O)c2ccccc2C1=O)c1cn(-c2ccccc2)nn1.
What is the InChIKey of N-(1,3-dioxoisoindol-2-yl)-1-phenyltriazole-4-carboxamide?
The InChIKey is IJBWFVXUZHTKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O3/c23-15(14-10-21(20-18-14)11-6-2-1-3-7-11)19-22-16(24)12-8-4-5-9-13(12)17(22)25/h1-10H,(H,19,23).
What are the key properties of N-(1,3-dioxoisoindol-2-yl)-1-phenyltriazole-4-carboxamide?
N-(1,3-dioxoisoindol-2-yl)-1-phenyltriazole-4-carboxamide has a molecular weight of 333.31 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxoisoindol-2-yl)-1-phenyltriazole-4-carboxamide is sourced from PubChem (CID 146169811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).